N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride

C23H22ClN3O3S2 — CID 44989538

IUPACN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1.Cl
InChIInChI=1S/C23H21N3O3S2.ClH/c1-31(28,29)18-9-7-17(8-10-18)22(27)25-23-20(13-24)19-11-12-26(15-21(19)30-23)14-16-5-3-2-4-6-16;/h2-10H,11-12,14-15H2,1H3,(H,25,27);1H
InChIKeyGCOULMREUOMQEZ-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.26
Rot. Bonds5

About N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride (PubChem CID 44989538) has the molecular formula C23H22ClN3O3S2 and a molecular weight of 488.03 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride
PubChem CID44989538
Molecular FormulaC23H22ClN3O3S2
Molecular Weight488.03 g/mol
Exact Mass487.08
IUPAC NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1.Cl
InChIInChI=1S/C23H21N3O3S2.ClH/c1-31(28,29)18-9-7-17(8-10-18)22(27)25-23-20(13-24)19-11-12-26(15-21(19)30-23)14-16-5-3-2-4-6-16;/h2-10H,11-12,14-15H2,1H3,(H,25,27);1H
InChIKeyGCOULMREUOMQEZ-UHFFFAOYSA-N
XLogP4.26
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577066
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4231934
6-benzyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833107
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-phenoxybenzamide;hydrochloride
CID 16806196
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide
CID 5130639
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
CID 44827444
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloropropanamide
CID 71300009
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042370
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide
CID 43950676
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylpropanamide;hydrochloride
CID 16798207
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 16799567
6-benzyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 18577064

Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride (CID 44989538) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride is CS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1.Cl.
What is the InChIKey of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride?
The InChIKey is GCOULMREUOMQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2.ClH/c1-31(28,29)18-9-7-17(8-10-18)22(27)25-23-20(13-24)19-11-12-26(15-21(19)30-23)14-16-5-3-2-4-6-16;/h2-10H,11-12,14-15H2,1H3,(H,25,27);1H.
What are the key properties of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride?
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride has a molecular weight of 488.03 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44989538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).